# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 21:11:32 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCc1ccccc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 CLT  CLT  '4-phenylbutanoic acid    '  ligand  24  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CLT
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 CLT  CA    C  CH2   0  -0.583  -0.0271  -0.7378   2.3250
 CLT  CB1   C  CH2   0  -0.415  -0.0165  -0.1084   0.9420
 CLT  CG    C  CH2   0  -0.509  -0.0214  -1.1758  -0.1529
 CLT  CD    C  CR6   0   0.138  -0.0047  -0.5717  -1.5289
 CLT  CE1   C  CR16  0  -0.312   1.2001  -0.2776  -2.1641
 CLT  CE2   C  CR16  0  -0.312  -1.1928  -0.2509  -2.1827
 CLT  CZ1   C  CR16  0  -0.239   1.2195   0.3191  -3.4179
 CLT  CZ2   C  CR16  0  -0.240  -1.1795   0.3456  -3.4367
 CLT  CH    C  CR16  0  -0.274   0.0284   0.6344  -4.0589
 CLT  CB2   C  C     0   0.549  -0.0164   0.2637   3.4457
 CLT  OG1   O  O     0  -0.445  -0.0085   1.4619   3.3097
 CLT  OG2   O  OH1   0  -0.598  -0.0161  -0.3286   4.6368
 CLT  HA1   H  HCH2  0   0.279   0.8346  -1.4012   2.4523
 CLT  HA2   H  HCH2  0   0.279  -0.9064  -1.3785   2.4490
 CLT  HB11  H  HCH2  0   0.237  -0.8863   0.5416   0.8192
 CLT  HB12  H  HCH2  0   0.237   0.8651   0.5266   0.8260
 CLT  HG1   H  HCH2  0   0.242   0.8463  -1.8288  -0.0247
 CLT  HG2   H  HCH2  0   0.242  -0.9053  -1.8091  -0.0367
 CLT  HE1   H  HCR6  0   0.245   2.1358  -0.5222  -1.6743
 CLT  HE2   H  HCR6  0   0.245  -2.1409  -0.4748  -1.7074
 CLT  HZ1   H  HCR6  0   0.252   2.1668   0.5343  -3.8959
 CLT  HZ2   H  HCR6  0   0.252  -2.1142   0.5810  -3.9296
 CLT  HH    H  HCR6  0   0.252   0.0412   1.0980  -5.0370
 CLT  HO2   H  HOH1  0   0.478  -0.0076   0.3392   5.3384

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 CLT  CA   CB1   single    1.520  0.020  1.520
 CLT  CA   CB2   single    1.503  0.020  1.503
 CLT  CA   HA1   single    0.970  0.020  1.090
 CLT  CA   HA2   single    0.970  0.020  1.090
 CLT  CB1  CG    single    1.529  0.020  1.529
 CLT  CB1  HB11  single    0.970  0.020  1.090
 CLT  CB1  HB12  single    0.970  0.020  1.090
 CLT  CG   CD    single    1.503  0.020  1.503
 CLT  CG   HG1   single    0.970  0.020  1.090
 CLT  CG   HG2   single    0.970  0.020  1.090
 CLT  CD   CE1   aromatic  1.393  0.020  1.393
 CLT  CD   CE2   aromatic  1.393  0.020  1.393
 CLT  CE1  CZ1   aromatic  1.389  0.020  1.389
 CLT  CE1  HE1   single    0.930  0.020  1.080
 CLT  CE2  CZ2   aromatic  1.389  0.020  1.389
 CLT  CE2  HE2   single    0.930  0.020  1.080
 CLT  CZ1  CH    aromatic  1.389  0.020  1.389
 CLT  CZ1  HZ1   single    0.930  0.020  1.080
 CLT  CZ2  CH    aromatic  1.389  0.020  1.389
 CLT  CZ2  HZ2   single    0.930  0.020  1.080
 CLT  CH   HH    single    0.930  0.020  1.080
 CLT  CB2  OG1   double    1.206  0.020  1.206
 CLT  CB2  OG2   single    1.330  0.020  1.330
 CLT  OG2  HO2   single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 CLT  HA2   CA   HA1   105.32  3.000
 CLT  HA2   CA   CB2   108.13  3.000
 CLT  HA1   CA   CB2   108.15  3.000
 CLT  HA2   CA   CB1   110.55  3.000
 CLT  HA1   CA   CB1   110.57  3.000
 CLT  CB2   CA   CB1   113.74  3.000
 CLT  HB12  CB1  HB11  106.53  3.000
 CLT  HB12  CB1  CG    109.40  3.000
 CLT  HB11  CB1  CG    109.40  3.000
 CLT  HB12  CB1  CA    110.06  3.000
 CLT  HB11  CB1  CA    110.07  3.000
 CLT  CG    CB1  CA    111.26  3.000
 CLT  HG2   CG   HG1   106.44  3.000
 CLT  HG2   CG   CD    109.82  3.000
 CLT  HG1   CG   CD    109.79  3.000
 CLT  HG2   CG   CB1   109.32  3.000
 CLT  HG1   CG   CB1   109.29  3.000
 CLT  CD    CG   CB1   112.03  3.000
 CLT  CE2   CD   CE1   118.34  3.000
 CLT  CE2   CD   CG    120.84  3.000
 CLT  CE1   CD   CG    120.78  3.000
 CLT  HE1   CE1  CZ1   119.53  3.000
 CLT  HE1   CE1  CD    119.52  3.000
 CLT  CZ1   CE1  CD    120.95  3.000
 CLT  HE2   CE2  CZ2   119.54  3.000
 CLT  HE2   CE2  CD    119.50  3.000
 CLT  CZ2   CE2  CD    120.96  3.000
 CLT  HZ1   CZ1  CH    120.10  3.000
 CLT  HZ1   CZ1  CE1   119.75  3.000
 CLT  CH    CZ1  CE1   120.15  3.000
 CLT  HZ2   CZ2  CH    120.10  3.000
 CLT  HZ2   CZ2  CE2   119.76  3.000
 CLT  CH    CZ2  CE2   120.14  3.000
 CLT  HH    CH   CZ2   120.27  3.000
 CLT  HH    CH   CZ1   120.27  3.000
 CLT  CZ2   CH   CZ1   119.46  3.000
 CLT  OG2   CB2  OG1   122.91  3.000
 CLT  OG2   CB2  CA    111.78  3.000
 CLT  OG1   CB2  CA    125.31  3.000
 CLT  HO2   OG2  CB2   109.98  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 CLT  CONST_01  CH   CZ1  CE1  CD      0.00   0.0  0
 CLT  CONST_02  CH   CZ2  CE2  CD      0.00   0.0  0
 CLT  CONST_03  CZ2  CE2  CD   CE1     0.00   0.0  0
 CLT  CONST_04  CZ2  CH   CZ1  CE1     0.00   0.0  0
 CLT  CONST_05  CZ1  CE1  CD   CE2     0.00   0.0  0
 CLT  CONST_06  CZ1  CH   CZ2  CE2     0.00   0.0  0
 CLT  CONST_07  CZ1  CE1  CD   CG    180.00   0.0  0
 CLT  CONST_08  CZ2  CE2  CD   CG    180.00   0.0  0
 CLT  CONST_09  HZ1  CZ1  CE1  CD    180.00   0.0  0
 CLT  CONST_10  HZ2  CZ2  CE2  CD    180.00   0.0  0
 CLT  CONST_11  HE2  CE2  CD   CE1   180.00   0.0  0
 CLT  CONST_12  HH   CH   CZ1  CE1   180.00   0.0  0
 CLT  CONST_13  HE1  CE1  CD   CE2   180.00   0.0  0
 CLT  CONST_14  HO2  OG2  CB2  CA    180.00   0.0  0
 CLT  Var_01    CE1  CD   CG   CB1    88.87  30.0  2
 CLT  Var_02    CD   CG   CB1  CA   -179.74  30.0  3
 CLT  Var_03    OG1  CB2  CA   CB1     0.44  30.0  3
 CLT  Var_04    CB2  CA   CB1  CG    179.73  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 CLT  plan-1  CG   0.020
 CLT  plan-1  CD   0.020
 CLT  plan-1  CE1  0.020
 CLT  plan-1  CE2  0.020
 CLT  plan-1  CZ1  0.020
 CLT  plan-1  CZ2  0.020
 CLT  plan-1  CH   0.020
 CLT  plan-1  HE1  0.020
 CLT  plan-1  HE2  0.020
 CLT  plan-1  HZ1  0.020
 CLT  plan-1  HZ2  0.020
 CLT  plan-1  HH   0.020
 CLT  plan-2  CA   0.020
 CLT  plan-2  CB2  0.020
 CLT  plan-2  OG1  0.020
 CLT  plan-2  OG2  0.020
 CLT  plan-2  HO2  0.020

